ChemSpider 2D Image | AC-ALA-OME | C6H11NO3

AC-ALA-OME

  • Molecular FormulaC6H11NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323952
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3619-02-1 [RN]
869082-12-2 [RN]
AC-ALA-OME
Alanine, N-acetyl-, methyl ester, DL-
DL-Alanine, N-acetyl-, methyl ester
L-Alanine, N-acetyl-, methyl ester [ACD/Index Name]
Methyl N-acetyl-L-alaninate [ACD/IUPAC Name]
Methyl-N-acetyl-L-alaninat [German] [ACD/IUPAC Name]
MFCD03940666 [MDL number]
N-Acétyl-L-alaninate de méthyle [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01.02.3619 [DBID]
3619-02-1, 869082-12-2 [DBID]
ZINC00402099 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.24
        Log Kow (Exper. database match) =  -0.57
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  276.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  73.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
        Subcooled liquid VP: 0.00683 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.443e+005
           log Kow used: -0.57 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.861E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.57  (exp database)
      Log Kaw used:  -7.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.628
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0628
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9644  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0727  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7012
       Biowin6 (MITI Non-Linear Model):   0.8356
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0355
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.911 Pa (0.00683 mm Hg)
      Log Koa (Koawin est  ): 6.628
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.29E-006 
           Octanol/air (Koa) model:  1.04E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000119 
           Mackay model           :  0.000263 
           Octanol/air (Koa) model:  8.34E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.4526 E-12 cm3/molecule-sec
          Half-Life =     1.265 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.185 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
      Kb Half-Life at pH 8:     173.333  days   
      Kb Half-Life at pH 7:       4.746  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.57 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.551E+005  hours   (1.896E+004 days)
        Half-Life from Model Lake : 4.965E+006  hours   (2.069E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0361          30.4         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0714          3.24e+003    0          
         Persistence Time: 575 hr
    
    
    
    
                        

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